N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C11H8F4N4OS — CID 119055703

IUPACN-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2ccc(F)s2)cc1C(F)(F)F
InChIInChI=1S/C11H8F4N4OS/c1-19-8(11(13,14)15)4-7(18-19)10(20)17-16-5-6-2-3-9(12)21-6/h2-5H,1H3,(H,17,20)/b16-5+
InChIKeySEBWJZWBUUWWMP-FZSIALSZSA-N
MW320.27 g/mol
LogP2.40
Rot. Bonds3

About N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 119055703) has the molecular formula C11H8F4N4OS and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID119055703
Molecular FormulaC11H8F4N4OS
Molecular Weight320.27 g/mol
Exact Mass320.04
IUPAC NameN-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2ccc(F)s2)cc1C(F)(F)F
InChIInChI=1S/C11H8F4N4OS/c1-19-8(11(13,14)15)4-7(18-19)10(20)17-16-5-6-2-3-9(12)21-6/h2-5H,1H3,(H,17,20)/b16-5+
InChIKeySEBWJZWBUUWWMP-FZSIALSZSA-N
XLogP2.40
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 119055703) is N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)N/N=C/c2ccc(F)s2)cc1C(F)(F)F.
What is the InChIKey of N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SEBWJZWBUUWWMP-FZSIALSZSA-N. The full InChI is InChI=1S/C11H8F4N4OS/c1-19-8(11(13,14)15)4-7(18-19)10(20)17-16-5-6-2-3-9(12)21-6/h2-5H,1H3,(H,17,20)/b16-5+.
What are the key properties of N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 320.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 119055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).